1-(2-aminoethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 709874
• Molecular Formular: C13H15Cl2N5O2
• Molecular Mass: 344.1965
• Monoisotopic Mass: 343.06028011
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1cc(cc(c1)Cl)Cl)CO
• Canonical SMILES: OCC(c1cc(Cl)cc(c1)Cl)NC(=O)c1nnn(c1)CCN
• InChI: InChI=1S/C13H15Cl2N5O2/c14-9-3-8(4-10(15)5-9)12(7-21)17-13(22)11-6-20(2-1-16)19-18-11/h3-6,12,21H,1-2,7,16H2,(H,17,22)
• InChIKey: PVGPKRHAYFMSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.752601
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0143225
• LogD (pH = 7.4): -1.1862388
• Log P: 0.98564047
• Molar Refractivity: 95.056 cm^3
• Polarizability: 32.017647 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.45
• LOG S: -2.09
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 6